Electric dipole moment function and line intensities for the ground state of carbon monxide

An accurate electric dipole moment function(EDMF) is obtained for the carbon monoxide(CO) molecule(X1+Σ)by fitting the experimental rovibrational transitional moments. Additionally, an accurate ab initio EDMF is found using the highly accurate, multi-reference averaged coupled-pair functional(ACPF) approach with the basis set, aug-cc-p V6 Z, and a finite-field with ±0.005 a.u.(The unit a.u. is the abbreviation of atomic unit). This ab initio EDMF is very consistent with the fitted ones. The vibrational transition matrix moments and the Herman–Wallis factors, calculated with the Rydberg–Klein–Rees(RKR) potential and the fitted and ab initio EDMFs, are compared with experimental measurements. The consistency of these line intensities with the high-resolution transmission(HITRAN) molecular database demonstrates the improved accuracy of the fitted and ab initio EDMFs derived in this work.     

The balance of flexibility and rigidity in the active site residues of hen egg white lysozyme

The crystallographic temperature factors(B factor) of individual atoms contain important information about the thermal motion of the atoms in a macromolecule.Previously the theory of flexibility of active site has been established based on the observation that the enzyme activity is sensitive to low concentration denaturing agents.It has been found that the loss of enzyme activity occurs well before the disruption of the three-dimensional structural scaffold of the enzyme.To test the theory of conformational flexibility of enzyme active site,crystal structures were perturbed by soaking in low concentration guanidine hydrochloride solutions.It was found that many lysozyme crystals tested could still diffract until the concentration of guanidine hydrochloride reached 3 M.It was also found that the B factors averaged over individually collected data sets were more accurate.Thus it suggested that accurate measurement of crystal temperature factors could be achieved for medium-high or even medium resolution crystals by averaging over multiple data sets.Furthermore,we found that the correctly predicted active sites included not only the more flexible residues,but also some more rigid residues.Both the flexible and the rigid residues in the active site played an important role in forming the active site residue network,covering the majority of the substrate binding residues.Therefore,this experimental prediction method may be useful for characterizing the binding site and the function of a protein,such as drug targeting.     

New Generation of Experiments for the Investigation of Stellar (p, γ) Reaction Rates Using SAMURAI

The future experimental campaign with the SAMURAI setup at RIKEN will explore a wide range of neutron-deficient nuclei with a particular focus on the most critical  (p, γ)  reaction rates relevant to the astrophysical rp-process in type-I X-ray bursts (XRB). Intense radioactive-ion (RI) beams at an energy of a few hundred MeV/nucleon will be deployed to populate proton-unbound states in the nuclei of interest through the Coulomb excitation or nucleon-removal processes. The decay of these states into a proton and a heavy residue will be measured using complete kinematics and the information about timereversal proton-capture process will be obtained. This method will provide the vital experimental data on the resonances, which dominate the stellar (p,γ) reaction rates, as well as on the direct proton-capture process for some other cases. The experimental setup will utilize for the first time the High-Resolution 90?-mode of the SAMURAI spectrometer in combination with the existing detection systems, including custom-designed Si-strip detectors for simultaneous detection and tracking of heavy ions and protons emitted from the target. The details of the experimental method and the utilized apparatus are discussed in this paper.     

Determination of electrostatic parameters of a coumarin derivative compound C_(17)H_(13)NO_3 by x-ray and density functional theory

This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-methyl-7-(salicylidene amino) coumarin(C17H13NC3) using high resolution x-ray diffraction data. The experimental results are compared with those obtained theoretically from calculation type ab initio. The experimental investigation is carried out using the molecular electron charge density distribution based on the multipolar model of Hansen and Coppens. However the theoretical calculations are conducted by using the molecular orbital B3 LYP method and the Hartree–Fock(HF) approximation with the basis set 6-31G(d,p) implemented in the Gaussian program. In addition to the structural analysis,the thermal agitation is also analyzed in terms of rigid blocks to ensure a better precision of the results. Subsequently, the electrostatic atomic and molecular properties such as the net charges, the molecular dipolar moment to highlight the nature of charge transfer existing within the molecule studied are derived. Moreover, the obtained electrostatic potential enables the localization of the electropositive and the electronegative parts of the investigated molecule. The present work reports in detail the obtained electrostatic properties of this biologically important molecule.     

The pressure field in the liquid column in the tube-arrest method

We have been using the method of tube-arrest as a means of producing transient single cavitation bubble. In the present paper we seek to comprehend the mechanism of production and inquire into the structure of the ab initio pressure field in the arrested liquid column. The generated pressure wave is shown by combining the theoretical analysis with the experimental observation to be a slightly varied version of water hammer. With relatively clean liquid, the magnitude of the tension peak generating the TSB is likely to reach of several millions Pa. It is also shown that the so generated cavitation bubble originating from the gas-containing bulk liquid is in ‘violent’ motion.     

Accurate double many-body expansion potential energy surface of HS_2(A~2A') by scaling the external correlation

A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS_2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method,such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal · mol~(-1).The topographical features of the HS_2(A_2A') global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS_2(A_2A') can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system.     

Electron-phonon Coupling in Gallium-Doped Germanium

The electronic structure, lattice dynamics, and electron-phonon coupling of gallium-doped germanium are inves- tigated using ab initio supercell methods. Our results indicate the superconducting transition in gallium-doped germanium can be explained within a standard phonon mediated mechanism. The contribution of acoustic modes to the coupling constant A almost entirely comes from Ga related modes, and - 25% to λ. The calculated coupling constant is 0.35 and the corresponding transition temperature is 0.44 K for the gallium-doped germanium with 6.25% gallium content using Coulomb pseudopotential μ^＊ = 0.1, in agreement well with the experimental data.     

Abnormal ionization in sonoluminescence

Sonoluminescence is a complex phenomenon, the mechanism of which remains unclear. The present study reveals that an abnormal ionization process is likely to be present in the sonoluminescing bubble. To fit the experimental data of previous studies, we assume that the ionization energies of the molecules and atoms in the bubble decrease as the gas density increases and that the decrease of the ionization energy reaches about 60%–70% as the bubble flashes, which is difficult to explain by using previous models.     

Spin--polarized electronic properties of NiHe0.25 under pressures

This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method.Under high pressures,the compound of NiHe0.25 can exist and helium-bubble can not create in Ni.A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHe0.25 at about 218 GPa.It is found that under pressures,the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom,like the bonding characteristics and the electron transfer.     

Accurate Phase Shift Extraction for Generalized Phase-Shifting Interferometry

An accurate phase shift extraction method for generalized phase-shifting interferometry is suggested. Based on the nearly random phase distribution of the diffraction field of the object, a singular formula is derived to calculate the unknown phase shift without the requirements of an iteration process or the selection of the correct value from two or more possible phase shift solutions as needed before. This method can be used in the cases of two or more frames with both smooth and diffusing object surfaces. Computer simulations and optical experiments have satisfactorily verified the efficiency and accuracy of this method.     

Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations

This paper reports that vibrational spectroscopic analysis on hydrogen-bonding between acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various acetone/water complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311+G(d,p) basis set. Changes in wavenumber position and linewidth (fullwidth at half maximum) have been explained for neat as well as binary mixtures with different mole fractions of the reference system, acetone, in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the concentration dependent changes in the spectral features in terms of hydrogen bonding.     

Hawking radiation of stationary and non-stationary Kerr–de Sitter black holes

Hawking radiation of the stationary Kerr–de Sitter black hole is investigated using the relativistic Hamilton–Jacobi method. Meanwhile, extending this work to a non-stationary black hole using Dirac equations and generalized tortoise coordinate transformation, we derived the locations, the temperature of the thermal radiation as well as the maximum energy of the non-thermal radiation. It is found that the surface gravity and the Hawking temperature depend on both time and different angles. An extra coupling effect is obtained in the thermal radiation spectrum of Dirac particles which is absent from thermal radiation of scalar particles. Further, the chemical potential derived from the thermal radiation spectrum of scalar particle has been found to be equal to the highest energy of the negative energy state of the scalar particle in the non-thermal radiation for the Kerr–de Sitter black hole. It is also shown that for stationary black hole space time, these two different methods give the same Hawking radiation temperature.     

CDF Run Ⅱ Data File Catalog

The CDF experiment started data taking in April 2001,The data are organized into datasets which contain events of similar physics properties and reconstruction version.the information about datasets is stored in the Data File Catalog,a relational database.This information is presented to the data processing framework as objects which are retrieved using compound keys.The objects and the keys are designed to be the algorithms‘ view of information stored in the database.Objects may use several DB tables.A database interface management layer exists for the purpose of managing the mapping of persistent data to transient objects that can be used by the framework.This layer exists between the algorithm code and the code which reads directly from datanbase tables.At the user end,it places get/put interface on a top of a transient class for retrieval or storage of objects of this class using a key.Data File Catalog code makes use of this facility and contains all the code needed to manipulate CDF Data File Catalog from a C program or from the command prompt,It supports an Oracle interface using OTL,and a mSQL interface,This code and the Oravcle implementation of Data File Catalog were subjected to test during CDF Commissioning Run last fall and during first weeks of Run II in April.It performed exceptionally well.     

Calculations on polarization properties of alkali metal atoms using Dirac–Fock plus core polarization method

A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac-Fock calculations using B-spline basis set. The core-valence electron correction is then treated in a semiempirical core polarization potential. As an application, the polarization properties of alkali metal atoms, including the static polarizabilities and long-range two-body dispersion coefficients, have been calculated. Our results are in good agreement with the results obtained from ab initio relativistic many-body perturbation method and the available experimental measurements.     

Generation and Purification of Atomic Entangled States

Entangled state plays a more and more important role in quantum information, so the generation of entangled state is of scientific value and practical significance.Although the experimental realization of entangled pairs of atoms and polarized photons have been reported recently, the current preparation schemes cannot meet the need of the practical application of entangled state in Quantum Communication and Quantum Computation.At the same time, resulting from the coupling between the quantum systems and its environment, decoherence of the quantum systems is unavoidable, which sets a vital obstacle on the way of the application of entanglement.There exist some entanglement generation and purification schemes, but the range of its application is relative small.So we proposed a more efficient scheme for entanglement generation and purification.The scheme is mainly based on the combination of linear optics and Cavity QED technique.The entanglement generation scheme can entangle two atoms by using MZI plus an optical cavity.Pure maximally entangled atomic states can be generated from product states or mixed states.Using a MZI, we can extract not only two-atom near-maximally entangled states but also four-atom maximally entangled states from less entangled pure or mixed states.     

Collision-induced absorption in the V2 fundamental band of ^12CH4

The integrated intensities of the collision-induced absorption of the V2 band of ^12CH4 perturbed by Ar have been calculated theoretically using the ab initio calculations, and the value of the quadrupole transition moment we obtained is （0/Q/V2） = 5.226ea^2.. The corresponding experimental value obtained from ^12 CH4-Ar spectra is /〈0/Q/V2）/ = 4.931ea^2. Ignoring vibration-rotation interaction and Coriolis interaction, and considering both the theoretical approximations and experimental uncertainties, the agreement can be regarded as good, thus confirming that the enhancement is due to the quadrupole collision-induced mechanism.[第一段]     

Nonlinear analysis of traffic continuum jams in an anisotropic model

This paper presents our study of the nonlinear stability of a new anisotropic continuum traffic flow model in which the dimensionless parameter or anisotropic factor controls the non-isotropic character and diffusive influence. In order to establish traff~c flow stability criterion or to know the critical parameters that lead, on one hand, to a stable response to perturbations or disturbances or, on the other hand, to an unstable response and therefore to a possible congestion, a nonlinear stability criterion is derived by using a wavefront expansion technique. The stability criterion is illustrated by numerical results using the finite difference method for two different values of anisotropic parameter. It is also been observed that the newly derived stability results are consistent with previously reported results obtained using approximate linearisation methods. Moreover, the stability criterion derived in this paper can provide more refined information from the perspective of the capability to reproduce nonlinear traffic flow behaviors observed in real traffic than previously established methodologies.     

Nonlinear analysis of traffic jams in an anisotropic continuum model

This paper presents our study of the nonlinear stability of a new anisotropic continuum traffic flow model in which the dimensionless parameter or anisotropic factor controls the non-isotropic character and diffusive influence.In order to establish traffic flow stability criterion or to know the critical parameters that lead,on one hand,to a stable response to perturbations or disturbances or,on the other hand,to an unstable response and therefore to a possible congestion,a nonlinear stability criterion is derived by using a wavefront expansion technique.The stability criterion is illustrated by numerical results using the finite difference method for two different values of anisotropic parameter.It is also been observed that the newly derived stability results are consistent with previously reported results obtained using approximate linearisation methods.Moreover,the stability criterion derived in this paper can provide more refined information from the perspective of the capability to reproduce nonlinear traffic flow behaviors observed in real traffic than previously established methodologies.     

Computational design of proteins with novel structure and functions

Computational design of proteins is a relatively new field, where scientists search the enormous sequence space for sequences that can fold into desired structure and perform desired functions. With the computational approach, proteins can be designed, for example, as regulators of biological processes, novel enzymes, or as biotherapeutics. These approaches not only provide valuable information for understanding of sequence–structure–function relations in proteins, but also hold promise for applications to protein engineering and biomedical research. In this review, we briefly introduce the rationale for computational protein design, then summarize the recent progress in this field, including de novo protein design, enzyme design, and design of protein–protein interactions. Challenges and future prospects of this field are also discussed.